Photo catalytic degradation of linear alkylbenzene sulfonic acid

Linear alkylbenzene sulfonic acid (LAS) is a common substance used in the production of detergents in the world. This is an organic material with its structure made of benzene ring and double bonds. This structure creates many problems for the environment and humans. Up to now, various methods have been used to eliminate this pollution. A recently proposed method to remove this organic pollution is advanced oxidation processes. Photocatalytic degradation is also an efficient method to destroy organic structures. In this research, TiO₂ nanoparticles are used as a photocatalyst that is activated by UV irradiation. TiO₂ nanoparticles and pollution suspension are incorporated into the new design of the reactor with coaxial cylinders in which the inner cylinder rotates at a constant speed. The results show that in low concentrations of LAS, using TiO₂ nanoparticles, the time to reach pollution elimination is reduced significantly. In higher concentrations of LAS, UV irradiation is more effective than activated TiO₂ nanoparticles.     

Evaluation of magnetically recyclable nano-Fe3O4 as a green catalyst for the synthesis of mono- and bis-tetrahydro-4H-chromene and mono and bis 1,4-dihydropyridine derivatives

Research on Chemical Intermediates - Magnetically separable Fe3O4 nanoparticles were used as an environmental friendly catalyst for the synthesis of mono- and bis-tetrahydro-4H-chromene and mono-...     

Application of Nanocrystalline Iranian Diatomite in Immobilized Form for Removal of a Textile Dye

The aim of the present investigation was to immobilize nanocrystalline diatomite within calcium alginate matrix for the adsorption of Direct Red23 (DR23) in aqueous media. Scanning electron microscopy (SEM), x-ray diffraction (XRD), and Fourier transform infrared (FTIR) spectroscopy were used to characterize the samples. As a result, the adsorption process obeyed pseudo-second-order kinetic model (R² = 0.9934) and Langmuir isotherm model (R² = 0.9732) with a maximum adsorption capacity of 24.10 mg/g. The value of mean free energy (15.81 kJ/mol) demonstrated that the process has been taken place chemically. As the adsorbent dosage increased from 0.5 to 3.0 g/L, the decolorization efficiency (%) increased from 26.0 to 75.5%, respectively. Inversely, the decolorization efficiency (%) decreased from 98.0 to 29.0% with increasing initial dye concentration from 5 to 160 mg/L, respectively. The negative values obtained for Gibbs free energy (ΔG°) and positive value of enthalpy change (ΔH°) indicated spontaneous and endothermic nature of the process.     

Equilibrium and kinetic studies for the adsorption of benzene and toluene by graphene nanosheets: a comparison with carbon nanotubes

In this study, graphene nanosheets (GNSs) were adopted as an adsorbent to investigate their characterizations and performance for adsorbing benzene and toluene in aqueous solutions. In order to determine the best fit model for each considered system, nonlinear regressions were used. Experimental data of adsorption were corroborated by the combined Langmuir–Freundlich (Sips) models for the isotherms and pseudo‐first‐order model for the kinetics. As a result, GNSs displayed high affinity to the aromatic hydrocarbons such as benzene and toluene. The high affinity was dominated by π–π interactions to the flat surface and the sieving effect of the powerful groove regions formed by wrinkles on GNS's surfaces. Hydrophobic properties and molecular sizes of benzene and toluene affected the adsorption of GNS. In addition, the favorable adsorption of toluene possibly was due to the increase in the molecular weight, decrease in the solubility, and the increase in the boiling point. A comparative study on the benzene and toluene adsorption revealed that favorable adsorption of GNSs compared with that of carbon nanotubes was consistent with the order of physical properties such as specific surface area and pore's volume. Copyright © 2016 John Wiley & Sons, Ltd.     

A New Method for Assessment of Performing Mechanical Works of Energetic Compounds by the Cylinder Test

A new method is introduced for assessment of performing mechanical works of energetic compounds by cylinder wall velocities of CHNOFCl energetic compounds on the basis of the cylinder test. Four suitable decomposition paths are used to evaluate the number of moles of gaseous detonation products per gram of explosive, the average molecular weight of these gases, and the heat of detonation in calories per gram by considering different decomposition products HF, HCl, CO, N₂, H₂O, H₂, and CO₂. For CHNO and fluoro energetic compounds, the predicted cylinder wall velocities of these compounds give more reliable results than one of the best available empirical methods. The predicted root mean square (rms) deviations of cylinder wall velocities of the new model for some chloro explosives at actual radial expansions 0.6 and 1.9 mm are 0.010 and 0.062 km · s^–1, which show high reliability of the new method.     

Development of a Carbon Paste Electrode Modified with Reduced Graphene Oxide and an Imidazole Derivative for Simultaneous Determination of Biological Species of N‐acetyl‐L‐cysteine,Uric Acid and Dopamine

In this work, the modified carbon paste electrode (CPE) with an imidazole derivative 2‐(2,3 dihydroxy phenyl) 4‐methyl benzimidazole (DHPMB) and reduced graphene oxide (RGO) was used as an electrochemical sensor for electrocatalytic oxidation of N‐acetyl‐L‐cysteine (NAC). The electrocatalytic oxidation of N‐acetyl‐L‐cysteine on the modified electrode surface was then investigated, indicating a reduction in oxidative over voltage and an intensive increase in the current of analyte. The scan rate potential, the percentages of DHPMB and RGO, and the pH solution were optimized. Under the optimum conditions, some parameters such as the electron transfer coefficient (α) between electrode and modifier, and the electron transfer rate constant) k_s) in a 0.1 M phosphate buffer solution (pH=7.0) were obtained by cyclic voltammetry method. The diffusion coefficient of species (D) 3.96×10^?5 cm² s^?1 was calculated by chronoamperometeric technique and the Tafel plot was used to calculate α (0.46) for N‐ acetyl‐L‐cysteine. Also, by using differential pulse voltammetric (DPV) technique, two linear dynamic ranges of 2–18 µM and 18–1000 µM with the detection limit of 61.0 nM for N‐acetyl‐L‐cysteine (NAC) were achieved. In the co‐existence system of N‐acetyl‐L‐cysteine (NAC), uric acid (UA) and dopamine (DA), the linear response ranges for NAC, UA, and DA are 6.0–400.0 µM, 5.0–50.0 µM and 2.0–20.0 µM, respectively and the detection limits based on (C=3s_b/m) are 0.067 µM, 0.246 µM and 0.136 µM, respectively. The obtained results indicated that DHPMB/RGO/CPE is applicable to separate NAC, uric acid (UA) and dopamine (DA) oxidative peaks, simultaneously. For analytic performance, the mentioned modified electrode was used for determination of NAC in the drug samples with acceptable results, and the simultaneous determination of NAC, UA and DA oxidative peaks was investigated in the serum solutions, too.     

Dispersion-corrected DFT study on the carbon monoxide sensing by B<Subscript>2</Subscript>C nanotubes: effects of dopant and interferences

Electrical sensitivity of a boron carbon nanotube (B₂CNT) was examined toward carbon monoxide (CO) molecule by using dispersion-corrected density functional theory calculations. It was found that CO is weakly adsorbed on the tube, releasing energy of 3.5–4.1 kcal/mol, and electronic properties of the tube are not significantly changed. To overcome this problem, boron and carbon atoms of the tube were substituted by aluminum and silicon atoms, respectively. Although both Al and Si doping make the tube more reactive and sensitive to CO, Si doping seems to be a better strategy to manufacture CO chemical sensors due to the higher sensitivity without deformation of nanotube structure after adsorption procedure. Moreover, it was shown that some interference molecules such as H₂O, H₂S and NH₃ cannot significantly change the electronic properties of B₂CNT. Therefore, the Si-doped tube might convert the presence of CO molecules to electrical signal.     

Density functional theory study of the regio‐ and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4-phenyl-1-azetin and some substituted nitrile oxides

The mechanism (regio- and stereoselectivity) of 1,3-dipolar cycloaddition (1,3-DC) of 2-ethylthio-4-phenyl-1-azetin 1 with benzonitrile oxide 2a, 2-aminobenzonitrile oxide 2b and 2-azidobenzonitrile oxide 2c has been investigated by density functional theory-based reactivity indices and activation energy calculations at B3LYP/6-31G(d,p) level of theory in the gas and solvent phase. Thermodynamic and kinetic parameters of the possible ortho/meta regioisomeric and endo/exo stereoisomeric pathways have been determined. In order to rationalize complete endo selective fashion provided by these 1,3-DC cycloadditions, a natural steric analysis between NLMOs i,j for TS1ox and TS1on and also a second-order interaction energy, E ², analysis between the donor–acceptor orbitals in these TSs were carried out. In all cases, the ortho pathways are more favorable compared to the meta alternatives and it is found that the endo pathway is preferred. Our results show that these cycloadditions follow an asynchronous one-step mechanism with a nonpolar character. Theoretical data are in good agreement with the experimental results.     

Adsorption properties of hydrazine on pristine and Si-doped Al12N12 nano-cage

The interaction of hydrazine (N₂H₄) molecule with pristine and Si-doped aluminum nitride (Al₁₂N₁₂) nano-cage was investigated using the density functional theory calculations. The adsorption energy of N₂H₄ on pristine Al₁₂N₁₂ in different configurations was about –1.67 and –1.64 eV with slight changes in its electronic structure. The results showed that the pristine nano-cage can be used as a chemical adsorbent for toxic hydrazine in nature. Compared with very low sensitivity between N₂H₄ and Al₁₂N₁₂ nano-cage, N₂H₄ molecule exhibits high sensitivity toward Si-doped Al₁₂N₁₂ nano-cage so that the energy gap of the Si-doped Al₁₂N₁₂ nano-cage is changed by about 31.86% and 37.61% for different configurations in the Si_Al model and by about 26.10% in the Si_N model after the adsorption process. On the other hand, in comparison with the Si_Al model, the adsorption energy of N₂H₄ on the Si_N model is less than that on the Si_Al model to hinder the recovery of the nano-cage. As a result, the Si_N Al₁₂N₁₁ is anticipated to be a potential novel sensor for detecting the presence of N₂H₄ molecule.     

Preparation of HMWCNT/PLLA nanocomposite scaffolds for application in nerve tissue engineering and evaluation of their physical,mechanical and cellular activity properties

This study was aimed to prepare biodegradable and porous nanocomposite scaffolds with microtubular orientation structure as a model for nerve tissue engineering by thermally induced phase separation (TIPS) method using dioxane as the solvent, crystalline poly (L‐lactic acid) (PLLA) and multi‐walled carbon nanotubes (MWCNTs). In order to overcome dispersion of MWCNTs in the PLLA matrix, heparinization of MWCNTs was performed. Solvent crystallization, oriented structure, the mean pore diameter and porosity percentage of the scaffolds were controlled by fundamental system parameters including temperature‐gradient of the system, polymer solution concentration and carbon nanotube content. Scanning Electron Microscopy (SEM), ImageJ, software and dynamic mechanical thermal analysis (DMTA) were used to investigate the structural and mechanical properties. TEM observation was carried out for characterization of nanotube dispersion in PLLA. It was found that the scaffolds containing heparinized multi‐walled carbon nanotubes (HMWCNTs) exhibited higher storage modulus, better carbon nanotube (CNT) dispersion and tubular orientation structure than those with non heparinized MWCNTs. In‐vitro studies were also conducted by using murine P₁₉ cell line as a suitable model system to analyze neuronal differentiation over a 2‐week period. Immunofluorescence and DAPI staining were used to confirm the cells' attachment and differentiation on the PLLA/HMWCNT nanocomposite scaffolds. Based on the results, we can conclude that the PLLA/HMWCNT scaffolds enhanced the nerve cell differentiation and proliferation, and therefore, acted as a positive cue to support neurite outgrowth. Copyright © 2015 John Wiley & Sons, Ltd.